#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179333 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323097
loop_
_publ_author_name
'Ramon Costa'
'Concepción López'
'Elies Molins'
'Enric Espinosa'
_publ_section_title
;
 Synthesis, Structure, and Properties of a Tetrametallic
 Ferrocenecarboxylato-Bridged Copper(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5686
_journal_page_last               5689
_journal_paper_doi               10.1021/ic980409d
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C87 H68 Cl4 Cu4 Fe4 N8 O29'
_chemical_formula_weight         2308.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                106.06(2)
_cell_angle_beta                 102.35(2)
_cell_angle_gamma                90.55(2)
_cell_formula_units_Z            2
_cell_length_a                   11.978(3)
_cell_length_b                   19.563(4)
_cell_length_c                   21.060(6)
_cell_measurement_temperature    294(2)
_cell_volume                     4620(2)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_data_reduction        MolEN
_computing_molecular_graphics    ZORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.1380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17239
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.03
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.968
_refine_ls_goodness_of_fit_obs   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         16176
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      0.984
_refine_ls_restrained_S_obs      1.239
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_obs          0.0795
_refine_ls_shift/esd_max         0.545
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2294
_refine_ls_wR_factor_obs         0.1956
_reflns_number_observed          8022
_reflns_number_total             16176
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980409d_2.cif
_cod_data_source_block           amp7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4620.1(20)
_cod_database_code               4323097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.30819(10) 0.57369(7) 0.10437(7) 0.0435(3) Uani 1 d . .
Fe2 Fe 0.89927(10) 0.48946(7) 0.22498(7) 0.0467(4) Uani 1 d . .
Cu1 Cu 0.49597(9) 0.48683(6) 0.31418(6) 0.0499(3) Uani 1 d . .
Cu2 Cu 0.46861(9) 0.34993(6) 0.19323(7) 0.0539(3) Uani 1 d . .
O1 O 0.3635(5) 0.4899(4) 0.2459(4) 0.061(2) Uani 1 d . .
O2 O 0.3636(5) 0.4061(4) 0.1476(4) 0.060(2) Uani 1 d . .
O3 O 0.6035(5) 0.5075(4) 0.2637(3) 0.058(2) Uani 1 d . .
O4 O 0.6011(5) 0.4027(4) 0.1875(4) 0.068(2) Uani 1 d . .
N12 N 0.6217(6) 0.4807(4) 0.3918(4) 0.048(2) Uani 1 d . .
N21 N 0.4054(6) 0.4412(4) 0.3631(4) 0.046(2) Uani 1 d . .
N33 N 0.5625(6) 0.3086(4) 0.2633(4) 0.050(2) Uani 1 d . .
N42 N 0.3442(6) 0.2949(4) 0.2108(4) 0.049(2) Uani 1 d . .
C1 C 0.3335(7) 0.4638(6) 0.1829(7) 0.054(3) Uani 1 d . .
C2 C 0.2531(7) 0.5050(5) 0.1477(5) 0.051(3) Uani 1 d . .
C3 C 0.2209(8) 0.5736(6) 0.1769(6) 0.061(3) Uani 1 d . .
H3 H 0.2419(8) 0.5994(6) 0.2225(6) 0.086(4) Uiso 1 calc R .
C4 C 0.1522(8) 0.5960(6) 0.1254(6) 0.061(3) Uani 1 d . .
H4 H 0.1207(8) 0.6400(6) 0.1313(6) 0.086(4) Uiso 1 calc R .
C5 C 0.1374(8) 0.5435(6) 0.0640(6) 0.060(3) Uani 1 d . .
H5 H 0.0947(8) 0.5466(6) 0.0226(6) 0.086(4) Uiso 1 calc R .
C6 C 0.1981(8) 0.4842(6) 0.0748(6) 0.070(3) Uani 1 d . .
H6 H 0.2022(8) 0.4413(6) 0.0427(6) 0.086(4) Uiso 1 calc R .
C7 C 0.4708(9) 0.5568(8) 0.0963(7) 0.080(4) Uani 1 d . .
H7 H 0.5083(9) 0.5157(8) 0.0981(7) 0.086(4) Uiso 1 calc R .
C8 C 0.4707(9) 0.6150(7) 0.1507(7) 0.077(3) Uani 1 d . .
H8 H 0.5061(9) 0.6196(7) 0.1956(7) 0.086(4) Uiso 1 calc R .
C9 C 0.4081(10) 0.6659(6) 0.1266(8) 0.082(4) Uani 1 d . .
H9 H 0.3965(10) 0.7111(6) 0.1524(8) 0.086(4) Uiso 1 calc R .
C10 C 0.3658(11) 0.6370(8) 0.0564(9) 0.092(5) Uani 1 d . .
H10 H 0.3197(11) 0.6591(8) 0.0277(9) 0.086(4) Uiso 1 calc R .
C11 C 0.4051(10) 0.5696(8) 0.0378(8) 0.095(4) Uani 1 d . .
H11 H 0.3904(10) 0.5384(8) -0.0058(8) 0.086(4) Uiso 1 calc R .
C12 C 0.7292(8) 0.5047(6) 0.4040(6) 0.064(3) Uani 1 d . .
H12 H 0.7496(8) 0.5302(6) 0.3765(6) 0.086(4) Uiso 1 calc R .
C13 C 0.8123(9) 0.4941(7) 0.4547(6) 0.076(4) Uani 1 d . .
H13 H 0.8876(9) 0.5116(7) 0.4613(6) 0.086(4) Uiso 1 calc R .
C14 C 0.7824(10) 0.4571(7) 0.4962(6) 0.078(4) Uani 1 d . .
H14 H 0.8368(10) 0.4495(7) 0.5319(6) 0.086(4) Uiso 1 calc R .
C15 C 0.6686(8) 0.4313(5) 0.4832(5) 0.056(3) Uani 1 d . .
H15 H 0.6461(8) 0.4050(5) 0.5096(5) 0.086(4) Uiso 1 calc R .
C16 C 0.5907(7) 0.4448(5) 0.4320(5) 0.049(2) Uani 1 d . .
C17 C 0.4679(7) 0.4217(5) 0.4155(5) 0.046(2) Uani 1 d . .
C18 C 0.4159(9) 0.3847(6) 0.4508(6) 0.065(3) Uani 1 d . .
H18 H 0.4591(9) 0.3716(6) 0.4873(6) 0.086(4) Uiso 1 calc R .
C19 C 0.3024(10) 0.3682(6) 0.4309(6) 0.072(3) Uani 1 d . .
H19 H 0.2675(10) 0.3417(6) 0.4527(6) 0.086(4) Uiso 1 calc R .
C20 C 0.2370(9) 0.3896(6) 0.3792(6) 0.070(3) Uani 1 d . .
H20 H 0.1580(9) 0.3796(6) 0.3668(6) 0.086(4) Uiso 1 calc R .
C21 C 0.2915(8) 0.4269(6) 0.3454(6) 0.063(3) Uani 1 d . .
H21 H 0.2484(8) 0.4420(6) 0.3102(6) 0.086(4) Uiso 1 calc R .
C22 C 0.6380(7) 0.4667(6) 0.2171(6) 0.048(2) Uani 1 d . .
C23 C 0.7290(7) 0.4949(5) 0.1912(5) 0.049(2) Uani 1 d . .
C24 C 0.7841(8) 0.5643(5) 0.2170(6) 0.061(3) Uani 1 d . .
H24 H 0.7678(8) 0.6005(5) 0.2522(6) 0.086(4) Uiso 1 calc R .
C25 C 0.8659(8) 0.5693(6) 0.1812(6) 0.067(3) Uani 1 d . .
H25 H 0.9154(8) 0.6092(6) 0.1893(6) 0.086(4) Uiso 1 calc R .
C26 C 0.8631(9) 0.5044(6) 0.1302(5) 0.064(3) Uani 1 d . .
H26 H 0.9082(9) 0.4946(6) 0.0984(5) 0.086(4) Uiso 1 calc R .
C27 C 0.7783(8) 0.4565(6) 0.1367(5) 0.058(3) Uani 1 d . .
H27 H 0.7588(8) 0.4095(6) 0.1105(5) 0.086(4) Uiso 1 calc R .
C28 C 0.9339(9) 0.4400(6) 0.3015(6) 0.064(3) Uani 1 d . .
H28 H 0.8812(9) 0.4241(6) 0.3219(6) 0.086(4) Uiso 1 calc R .
C29 C 0.9936(9) 0.5077(6) 0.3240(6) 0.064(3) Uani 1 d . .
H29 H 0.9873(9) 0.5446(6) 0.3616(6) 0.086(4) Uiso 1 calc R .
C30 C 1.0656(8) 0.5095(6) 0.2782(6) 0.064(3) Uani 1 d . .
H30 H 1.1145(8) 0.5479(6) 0.2810(6) 0.086(4) Uiso 1 calc R .
C31 C 1.0498(8) 0.4431(6) 0.2283(6) 0.069(3) Uani 1 d . .
H31 H 1.0866(8) 0.4299(6) 0.1926(6) 0.086(4) Uiso 1 calc R .
C32 C 0.9686(9) 0.4002(6) 0.2421(6) 0.067(3) Uani 1 d . .
H32 H 0.9420(9) 0.3537(6) 0.2169(6) 0.086(4) Uiso 1 calc R .
C33 C 0.6754(8) 0.3208(5) 0.2901(6) 0.061(3) Uani 1 d . .
H33 H 0.7192(8) 0.3470(5) 0.2723(6) 0.086(4) Uiso 1 calc R .
C34 C 0.7290(10) 0.2959(6) 0.3432(6) 0.073(3) Uani 1 d . .
H34 H 0.8074(10) 0.3054(6) 0.3609(6) 0.086(4) Uiso 1 calc R .
C35 C 0.6657(10) 0.2574(6) 0.3693(6) 0.074(3) Uani 1 d . .
H35 H 0.7011(10) 0.2393(6) 0.4044(6) 0.086(4) Uiso 1 calc R .
C36 C 0.5495(9) 0.2450(5) 0.3439(6) 0.065(3) Uani 1 d . .
H36 H 0.5052(9) 0.2197(5) 0.3623(6) 0.086(4) Uiso 1 calc R .
C37 C 0.4993(8) 0.2712(4) 0.2898(5) 0.044(2) Uani 1 d . .
C38 C 0.3769(7) 0.2609(4) 0.2585(5) 0.046(2) Uani 1 d . .
C39 C 0.2997(8) 0.2208(5) 0.2757(6) 0.061(3) Uani 1 d . .
H39 H 0.3238(8) 0.1980(5) 0.3091(6) 0.086(4) Uiso 1 calc R .
C40 C 0.1875(9) 0.2149(6) 0.2430(6) 0.069(3) Uani 1 d . .
H40 H 0.1337(9) 0.1886(6) 0.2544(6) 0.086(4) Uiso 1 calc R .
C41 C 0.1540(8) 0.2482(5) 0.1929(6) 0.063(3) Uani 1 d . .
H41 H 0.0779(8) 0.2437(5) 0.1694(6) 0.086(4) Uiso 1 calc R .
C42 C 0.2343(8) 0.2880(5) 0.1783(5) 0.060(3) Uani 1 d . .
H42 H 0.2116(8) 0.3108(5) 0.1448(5) 0.086(4) Uiso 1 calc R .
Fe1' Fe 0.74639(11) 1.10211(7) 0.14615(8) 0.0522(4) Uani 1 d . .
Fe2' Fe 1.25566(12) 0.93625(8) 0.14073(8) 0.0613(4) Uani 1 d . .
Cu1' Cu 0.84927(9) 0.83649(6) 0.18795(6) 0.0498(3) Uani 1 d . .
Cu2' Cu 0.93208(10) 0.96592(6) 0.31161(6) 0.0501(3) Uani 1 d . .
O1' O 0.7491(5) 0.9033(4) 0.1552(4) 0.057(2) Uani 1 d . .
O2' O 0.7904(6) 0.9856(4) 0.2563(4) 0.059(2) Uani 1 d . .
O3' O 0.9690(6) 0.8767(3) 0.1569(4) 0.062(2) Uani 1 d . .
O4' O 1.0238(5) 0.9718(4) 0.2470(3) 0.057(2) Uani 1 d . .
N12' N 0.9576(6) 0.7836(4) 0.2406(4) 0.054(2) Uani 1 d . .
N21' N 0.7440(6) 0.8053(4) 0.2377(4) 0.049(2) Uani 1 d . .
N33' N 1.0647(7) 0.9358(4) 0.3708(4) 0.056(2) Uani 1 d . .
N42' N 0.8528(7) 0.9454(4) 0.3790(4) 0.054(2) Uani 1 d . .
C1' C 0.7440(7) 0.9642(6) 0.1935(6) 0.049(2) Uani 1 d . .
C2' C 0.6778(7) 1.0159(5) 0.1629(5) 0.052(3) Uani 1 d . .
C3' C 0.6469(8) 1.0096(5) 0.0920(6) 0.063(3) Uani 1 d . .
H3' H 0.6631(8) 0.9730(5) 0.0570(6) 0.086(4) Uiso 1 calc R .
C4' C 0.5865(9) 1.0702(6) 0.0855(7) 0.075(4) Uani 1 d . .
H4' H 0.5566(9) 1.0803(6) 0.0448(7) 0.086(4) Uiso 1 calc R .
C5' C 0.5788(8) 1.1129(6) 0.1506(8) 0.077(4) Uani 1 d . .
H5' H 0.5434(8) 1.1555(6) 0.1597(8) 0.086(4) Uiso 1 calc R .
C6' C 0.6342(7) 1.0796(5) 0.1998(6) 0.059(3) Uani 1 d . .
H6' H 0.6410(7) 1.0958(5) 0.2464(6) 0.086(4) Uiso 1 calc R .
C7' C 0.9164(8) 1.1147(5) 0.1910(6) 0.062(3) Uani 1 d . .
H7' H 0.9533(8) 1.0872(5) 0.2176(6) 0.086(4) Uiso 1 calc R .
C8' C 0.9013(9) 1.0992(6) 0.1199(6) 0.070(3) Uani 1 d . .
H8' H 0.9276(9) 1.0601(6) 0.0919(6) 0.086(4) Uiso 1 calc R .
C9' C 0.8402(10) 1.1524(7) 0.0989(7) 0.075(3) Uani 1 d . .
H9' H 0.8184(10) 1.1554(7) 0.0547(7) 0.086(4) Uiso 1 calc R .
C10' C 0.8182(10) 1.2002(6) 0.1569(8) 0.080(4) Uani 1 d . .
H10' H 0.7775(10) 1.2405(6) 0.1575(8) 0.086(4) Uiso 1 calc R .
C11' C 0.8670(9) 1.1782(6) 0.2145(6) 0.067(3) Uani 1 d . .
H11' H 0.8662(9) 1.2015(6) 0.2594(6) 0.086(4) Uiso 1 calc R .
C12' C 1.0646(9) 0.7747(6) 0.2358(7) 0.077(4) Uani 1 d . .
H12' H 1.0914(9) 0.7915(6) 0.2042(7) 0.086(4) Uiso 1 calc R .
C13' C 1.1371(11) 0.7422(7) 0.2747(8) 0.092(4) Uani 1 d . .
H13' H 1.2113(11) 0.7350(7) 0.2688(8) 0.086(4) Uiso 1 calc R .
C14' C 1.0987(12) 0.7200(7) 0.3233(8) 0.098(5) Uani 1 d . .
H14' H 1.1485(12) 0.7002(7) 0.3525(8) 0.086(4) Uiso 1 calc R .
C15' C 0.9856(11) 0.7272(5) 0.3288(6) 0.078(4) Uani 1 d . .
H15' H 0.9569(11) 0.7101(5) 0.3596(6) 0.086(4) Uiso 1 calc R .
C16' C 0.9165(9) 0.7614(5) 0.2861(6) 0.057(3) Uani 1 d . .
C17' C 0.7945(8) 0.7730(5) 0.2847(5) 0.051(2) Uani 1 d . .
C18' C 0.7332(11) 0.7539(6) 0.3269(6) 0.074(3) Uani 1 d . .
H18' H 0.7693(11) 0.7317(6) 0.3588(6) 0.086(4) Uiso 1 calc R .
C19' C 0.6218(14) 0.7669(8) 0.3223(8) 0.104(5) Uani 1 d . .
H19' H 0.5812(14) 0.7560(8) 0.3517(8) 0.086(4) Uiso 1 calc R .
C20' C 0.5710(10) 0.7967(8) 0.2732(8) 0.092(4) Uani 1 d . .
H20' H 0.4931(10) 0.8035(8) 0.2671(8) 0.086(4) Uiso 1 calc R .
C21' C 0.6322(8) 0.8167(6) 0.2326(6) 0.068(3) Uani 1 d . .
H21' H 0.5958(8) 0.8388(6) 0.2008(6) 0.086(4) Uiso 1 calc R .
C22' C 1.0246(7) 0.9350(5) 0.1884(5) 0.047(2) Uani 1 d . .
C23' C 1.0983(7) 0.9646(5) 0.1520(5) 0.047(2) Uani 1 d . .
C24' C 1.1794(8) 1.0248(5) 0.1832(6) 0.058(3) Uani 1 d . .
H24' H 1.1954(8) 1.0513(5) 0.2286(6) 0.086(4) Uiso 1 calc R .
C25' C 1.2301(10) 1.0363(6) 0.1333(6) 0.074(3) Uani 1 d . .
H25' H 1.2874(10) 1.0717(6) 0.1398(6) 0.086(4) Uiso 1 calc R .
C26' C 1.1808(10) 0.9862(7) 0.0716(6) 0.073(3) Uani 1 d . .
H26' H 1.1988(10) 0.9834(7) 0.0302(6) 0.086(4) Uiso 1 calc R .
C27' C 1.0990(8) 0.9401(5) 0.0824(5) 0.055(3) Uani 1 d . .
H27' H 1.0548(8) 0.9016(5) 0.0501(5) 0.086(4) Uiso 1 calc R .
C28' C 1.3287(13) 0.8841(11) 0.2074(9) 0.107(5) Uani 1 d . .
H28' H 1.3079(13) 0.8861(11) 0.2479(9) 0.086(4) Uiso 1 calc R .
C29' C 1.4130(12) 0.9307(9) 0.1981(10) 0.122(7) Uani 1 d . .
H29' H 1.4579(12) 0.9684(9) 0.2310(10) 0.086(4) Uiso 1 calc R .
C30' C 1.4134(11) 0.9081(9) 0.1309(10) 0.100(5) Uani 1 d . .
H30' H 1.4584(11) 0.9291(9) 0.1095(10) 0.086(4) Uiso 1 calc R .
C31' C 1.3391(13) 0.8514(9) 0.1006(8) 0.105(5) Uani 1 d . .
H31' H 1.3264(13) 0.8259(9) 0.0551(8) 0.086(4) Uiso 1 calc R .
C32' C 1.2849(10) 0.8365(8) 0.1461(11) 0.096(5) Uani 1 d . .
H32' H 1.2280(10) 0.8002(8) 0.1369(11) 0.086(4) Uiso 1 calc R .
C33' C 1.1740(10) 0.9348(6) 0.3656(6) 0.075(3) Uani 1 d . .
H33' H 1.1938(10) 0.9509(6) 0.3316(6) 0.086(4) Uiso 1 calc R .
C34' C 1.2580(10) 0.9114(7) 0.4077(7) 0.085(4) Uani 1 d . .
H34' H 1.3331(10) 0.9125(7) 0.4024(7) 0.086(4) Uiso 1 calc R .
C35' C 1.2320(12) 0.8863(8) 0.4575(8) 0.099(5) Uani 1 d . .
H35' H 1.2879(12) 0.8691(8) 0.4860(8) 0.086(4) Uiso 1 calc R .
C36' C 1.1203(11) 0.8873(6) 0.4643(7) 0.085(4) Uani 1 d . .
H36' H 1.0997(11) 0.8706(6) 0.4978(7) 0.086(4) Uiso 1 calc R .
C37' C 1.0381(10) 0.9133(5) 0.4212(6) 0.061(3) Uani 1 d . .
C38' C 0.9163(9) 0.9196(5) 0.4268(5) 0.053(3) Uani 1 d . .
C39' C 0.8739(11) 0.9055(6) 0.4773(5) 0.071(3) Uani 1 d . .
H39' H 0.9209(11) 0.8903(6) 0.5112(5) 0.086(4) Uiso 1 calc R .
C40' C 0.7618(13) 0.9141(7) 0.4770(7) 0.093(4) Uani 1 d . .
H40' H 0.7303(13) 0.9009(7) 0.5089(7) 0.086(4) Uiso 1 calc R .
C41' C 0.6930(11) 0.9423(7) 0.4298(7) 0.081(4) Uani 1 d . .
H41' H 0.6175(11) 0.9515(7) 0.4316(7) 0.086(4) Uiso 1 calc R .
C42' C 0.7421(10) 0.9561(6) 0.3797(6) 0.072(3) Uani 1 d . .
H42' H 0.6975(10) 0.9730(6) 0.3462(6) 0.086(4) Uiso 1 calc R .
Cl1 Cl 0.4080(2) 0.6566(2) 0.3795(2) 0.0706(8) Uani 1 d . .
O11 O 0.3017(7) 0.6142(5) 0.3725(5) 0.108(3) Uani 1 d . .
O12 O 0.3898(7) 0.6904(5) 0.3269(5) 0.105(3) Uani 1 d . .
O13 O 0.4293(10) 0.7052(5) 0.4429(5) 0.128(4) Uani 1 d . .
O14 O 0.4952(7) 0.6107(5) 0.3751(5) 0.108(3) Uani 1 d . .
Cl2 Cl 0.9803(3) 0.2889(2) 0.0155(2) 0.0725(8) Uani 1 d . .
O21 O 0.9858(14) 0.2888(8) -0.0491(6) 0.190(7) Uani 1 d U .
O22 O 0.8662(10) 0.2797(8) 0.0154(9) 0.198(7) Uani 1 d U .
O23 O 1.0336(10) 0.2277(6) 0.0296(5) 0.134(4) Uani 1 d U .
O24 O 1.0218(15) 0.3478(7) 0.0629(8) 0.232(8) Uani 1 d U .
Cl3 Cl 0.0205(3) 0.3045(2) 0.4897(2) 0.0912(11) Uani 1 d U .
O31 O 0.0165(11) 0.3339(9) 0.4389(7) 0.202(5) Uani 1 d U .
O32 O 0.1072(11) 0.2655(8) 0.5014(9) 0.208(5) Uani 1 d U .
O33 O -0.0692(11) 0.2693(10) 0.4893(9) 0.231(6) Uani 1 d U .
O34 O 0.0503(23) 0.3559(9) 0.5474(9) 0.296(9) Uani 1 d U .
Cl4 Cl 0.4660(4) 0.0766(2) 0.3950(3) 0.1124(13) Uani 1 d U .
O41 O 0.3787(11) 0.1070(9) 0.3707(9) 0.217(5) Uani 1 d U .
O42 O 0.5625(11) 0.0908(8) 0.3781(8) 0.180(4) Uani 1 d U .
O43 O 0.4816(13) 0.0782(14) 0.4601(9) 0.284(10) Uani 1 d U .
O44 O 0.4416(17) 0.0035(10) 0.3681(11) 0.274(8) Uani 1 d U .
O2M O 0.4688(7) 0.2647(4) 0.0984(4) 0.081(2) Uani 1 d . .
H2M H 0.4195(7) 0.2241(4) 0.0876(4) 0.086(4) Uiso 1 calc R .
C2M C 0.5377(14) 0.2686(9) 0.0547(8) 0.130(6) Uani 1 d . .
H2M1 H 0.5089(33) 0.3015(27) 0.0299(24) 0.086(4) Uiso 1 calc R .
H2M2 H 0.5378(44) 0.2222(11) 0.0237(22) 0.086(4) Uiso 1 calc R .
H2M3 H 0.6144(18) 0.2846(33) 0.0802(9) 0.086(4) Uiso 1 calc R .
O1M' O 0.8035(8) 0.7510(5) 0.0936(5) 0.099(3) Uani 1 d . .
H1M' H 0.8369(8) 0.7571(5) 0.0593(5) 0.086(4) Uiso 1 calc R .
C1M' C 0.7318(16) 0.6878(10) 0.0754(10) 0.160(8) Uani 1 d . .
H1M1 H 0.7769(18) 0.6496(12) 0.0836(31) 0.086(4) Uiso 1 calc R .
H1M2 H 0.6948(43) 0.6763(20) 0.0282(12) 0.086(4) Uiso 1 calc R .
H1M3 H 0.6749(37) 0.6947(15) 0.1021(24) 0.086(4) Uiso 1 calc R .
O2M' O 0.9622(8) 1.0802(4) 0.3651(5) 0.083(3) Uani 1 d . .
H2M' H 1.0364(8) 1.0979(4) 0.3885(5) 0.086(4) Uiso 1 calc R .
C2M' C 0.8846(28) 1.1230(12) 0.3659(13) 0.423(34) Uani 1 d . .
H2M4 H 0.8501(47) 1.1227(29) 0.3202(13) 0.086(4) Uiso 1 calc R .
H2M5 H 0.9171(29) 1.1702(13) 0.3915(31) 0.086(4) Uiso 1 calc R .
H2M6 H 0.8275(38) 1.1088(22) 0.3864(31) 0.086(4) Uiso 1 calc R .
O1W O 0.1576(8) 0.1532(6) 0.3757(5) 0.118(3) Uani 1 d . .
O2W O 0.2686(10) 0.1694(7) 0.0172(6) 0.157(5) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Fe1 C10 40.7(5) . . ?
C11 Fe1 C2 135.8(5) . . ?
C10 Fe1 C2 176.3(6) . . ?
C11 Fe1 C7 40.9(5) . . ?
C10 Fe1 C7 68.2(5) . . ?
C2 Fe1 C7 109.7(4) . . ?
C11 Fe1 C8 68.2(6) . . ?
C10 Fe1 C8 68.3(6) . . ?
C2 Fe1 C8 112.2(5) . . ?
C7 Fe1 C8 39.7(5) . . ?
C11 Fe1 C3 174.8(5) . . ?
C10 Fe1 C3 142.7(5) . . ?
C2 Fe1 C3 41.0(4) . . ?
C7 Fe1 C3 134.0(5) . . ?
C8 Fe1 C3 108.4(5) . . ?
C11 Fe1 C4 145.2(5) . . ?
C10 Fe1 C4 114.3(5) . . ?
C2 Fe1 C4 68.2(4) . . ?
C7 Fe1 C4 172.7(5) . . ?
C8 Fe1 C4 133.8(5) . . ?
C3 Fe1 C4 40.0(4) . . ?
C11 Fe1 C9 68.0(6) . . ?
C10 Fe1 C9 40.6(5) . . ?
C2 Fe1 C9 142.0(6) . . ?
C7 Fe1 C9 67.1(5) . . ?
C8 Fe1 C9 40.1(4) . . ?
C3 Fe1 C9 112.3(6) . . ?
C4 Fe1 C9 110.0(5) . . ?
C11 Fe1 C6 110.6(6) . . ?
C10 Fe1 C6 134.9(6) . . ?
C2 Fe1 C6 42.7(4) . . ?
C7 Fe1 C6 115.6(5) . . ?
C8 Fe1 C6 144.9(5) . . ?
C3 Fe1 C6 69.6(5) . . ?
C4 Fe1 C6 68.0(4) . . ?
C9 Fe1 C6 174.5(5) . . ?
C11 Fe1 C5 115.8(5) . . ?
C10 Fe1 C5 110.6(5) . . ?
C2 Fe1 C5 69.3(4) . . ?
C7 Fe1 C5 147.0(6) . . ?
C8 Fe1 C5 172.9(5) . . ?
C3 Fe1 C5 67.9(4) . . ?
C4 Fe1 C5 39.7(4) . . ?
C9 Fe1 C5 134.7(5) . . ?
C6 Fe1 C5 40.6(4) . . ?
C31 Fe2 C25 121.4(5) . . ?
C31 Fe2 C32 40.6(4) . . ?
C25 Fe2 C32 158.3(5) . . ?
C31 Fe2 C23 155.2(4) . . ?
C25 Fe2 C23 68.0(4) . . ?
C32 Fe2 C23 123.0(4) . . ?
C31 Fe2 C27 117.1(4) . . ?
C25 Fe2 C27 68.6(4) . . ?
C32 Fe2 C27 106.3(4) . . ?
C23 Fe2 C27 41.3(4) . . ?
C31 Fe2 C24 159.1(5) . . ?
C25 Fe2 C24 39.6(4) . . ?
C32 Fe2 C24 160.2(4) . . ?
C23 Fe2 C24 40.7(4) . . ?
C27 Fe2 C24 68.7(4) . . ?
C31 Fe2 C30 40.5(4) . . ?
C25 Fe2 C30 106.1(4) . . ?
C32 Fe2 C30 67.9(4) . . ?
C23 Fe2 C30 164.2(4) . . ?
C27 Fe2 C30 152.0(4) . . ?
C24 Fe2 C30 125.6(4) . . ?
C31 Fe2 C26 102.9(5) . . ?
C25 Fe2 C26 40.5(4) . . ?
C32 Fe2 C26 122.0(5) . . ?
C23 Fe2 C26 68.5(4) . . ?
C27 Fe2 C26 40.9(4) . . ?
C24 Fe2 C26 67.7(4) . . ?
C30 Fe2 C26 117.2(4) . . ?
C31 Fe2 C28 68.2(5) . . ?
C25 Fe2 C28 158.3(5) . . ?
C32 Fe2 C28 40.7(4) . . ?
C23 Fe2 C28 112.2(4) . . ?
C27 Fe2 C28 127.0(4) . . ?
C24 Fe2 C28 126.1(4) . . ?
C30 Fe2 C28 67.6(4) . . ?
C26 Fe2 C28 161.1(5) . . ?
C31 Fe2 C29 68.2(4) . . ?
C25 Fe2 C29 122.1(5) . . ?
C32 Fe2 C29 67.8(4) . . ?
C23 Fe2 C29 129.1(4) . . ?
C27 Fe2 C29 164.8(4) . . ?
C24 Fe2 C29 111.8(5) . . ?
C30 Fe2 C29 40.6(4) . . ?
C26 Fe2 C29 154.3(4) . . ?
C28 Fe2 C29 39.6(4) . . ?
O1 Cu1 O3 94.2(3) . . ?
O1 Cu1 N21 92.7(3) . . ?
O3 Cu1 N21 164.8(3) . . ?
O1 Cu1 N12 173.2(3) . . ?
O3 Cu1 N12 92.6(3) . . ?
N21 Cu1 N12 80.6(3) . . ?
O1 Cu1 O14 93.4(3) . . ?
O3 Cu1 O14 92.6(3) . . ?
N21 Cu1 O14 100.5(3) . . ?
N12 Cu1 O14 86.5(3) . . ?
O4 Cu2 O2 92.2(3) . . ?
O4 Cu2 N42 172.5(3) . . ?
O2 Cu2 N42 93.9(3) . . ?
O4 Cu2 N33 92.2(3) . . ?
O2 Cu2 N33 163.9(3) . . ?
N42 Cu2 N33 80.7(3) . . ?
O4 Cu2 O2M 93.4(3) . . ?
O2 Cu2 O2M 94.1(3) . . ?
N42 Cu2 O2M 90.4(3) . . ?
N33 Cu2 O2M 101.2(3) . . ?
C1 O1 Cu1 135.0(6) . . ?
C1 O2 Cu2 118.8(7) . . ?
C22 O3 Cu1 128.8(7) . . ?
C22 O4 Cu2 129.8(6) . . ?
C12 N12 C16 118.9(9) . . ?
C12 N12 Cu1 126.4(8) . . ?
C16 N12 Cu1 114.6(6) . . ?
C21 N21 C17 120.1(8) . . ?
C21 N21 Cu1 124.8(7) . . ?
C17 N21 Cu1 115.1(6) . . ?
C33 N33 C37 118.6(8) . . ?
C33 N33 Cu2 127.2(7) . . ?
C37 N33 Cu2 113.8(6) . . ?
C42 N42 C38 118.9(8) . . ?
C42 N42 Cu2 125.4(7) . . ?
C38 N42 Cu2 115.6(6) . . ?
O1 C1 O2 127.0(9) . . ?
O1 C1 C2 114.9(10) . . ?
O2 C1 C2 118.0(11) . . ?
C3 C2 C1 125.9(10) . . ?
C3 C2 C6 107.6(9) . . ?
C1 C2 C6 126.3(10) . . ?
C3 C2 Fe1 70.6(6) . . ?
C1 C2 Fe1 121.3(6) . . ?
C6 C2 Fe1 70.4(6) . . ?
C4 C3 C2 107.8(10) . . ?
C4 C3 Fe1 70.3(6) . . ?
C2 C3 Fe1 68.4(5) . . ?
C5 C4 C3 110.4(9) . . ?
C5 C4 Fe1 70.9(6) . . ?
C3 C4 Fe1 69.7(5) . . ?
C4 C5 C6 108.7(9) . . ?
C4 C5 Fe1 69.5(5) . . ?
C6 C5 Fe1 69.5(6) . . ?
C5 C6 C2 105.5(10) . . ?
C5 C6 Fe1 69.9(6) . . ?
C2 C6 Fe1 66.9(5) . . ?
C8 C7 C11 108.7(12) . . ?
C8 C7 Fe1 70.7(6) . . ?
C11 C7 Fe1 68.6(6) . . ?
C7 C8 C9 107.9(12) . . ?
C7 C8 Fe1 69.6(7) . . ?
C9 C8 Fe1 70.4(6) . . ?
C8 C9 C10 107.9(12) . . ?
C8 C9 Fe1 69.5(6) . . ?
C10 C9 Fe1 68.2(7) . . ?
C11 C10 C9 107.6(12) . . ?
C11 C10 Fe1 69.2(7) . . ?
C9 C10 Fe1 71.2(7) . . ?
C10 C11 C7 107.8(14) . . ?
C10 C11 Fe1 70.1(7) . . ?
C7 C11 Fe1 70.5(7) . . ?
N12 C12 C13 123.5(11) . . ?
C12 C13 C14 118.5(11) . . ?
C13 C14 C15 118.1(10) . . ?
C16 C15 C14 119.6(10) . . ?
N12 C16 C15 121.3(9) . . ?
N12 C16 C17 115.0(8) . . ?
C15 C16 C17 123.7(10) . . ?
N21 C17 C18 120.7(9) . . ?
N21 C17 C16 114.1(9) . . ?
C18 C17 C16 125.1(9) . . ?
C19 C18 C17 118.6(10) . . ?
C18 C19 C20 121.4(10) . . ?
C19 C20 C21 118.4(10) . . ?
N21 C21 C20 120.7(10) . . ?
O3 C22 O4 126.2(9) . . ?
O3 C22 C23 118.0(9) . . ?
O4 C22 C23 115.8(9) . . ?
C24 C23 C27 107.8(9) . . ?
C24 C23 C22 125.8(9) . . ?
C27 C23 C22 126.4(9) . . ?
C24 C23 Fe2 70.1(5) . . ?
C27 C23 Fe2 69.7(5) . . ?
C22 C23 Fe2 124.7(6) . . ?
C25 C24 C23 108.5(10) . . ?
C25 C24 Fe2 69.7(6) . . ?
C23 C24 Fe2 69.2(5) . . ?
C24 C25 C26 109.4(9) . . ?
C24 C25 Fe2 70.7(6) . . ?
C26 C25 Fe2 70.7(6) . . ?
C25 C26 C27 107.4(9) . . ?
C25 C26 Fe2 68.7(6) . . ?
C27 C26 Fe2 68.9(6) . . ?
C26 C27 C23 106.8(9) . . ?
C26 C27 Fe2 70.2(6) . . ?
C23 C27 Fe2 69.0(5) . . ?
C29 C28 C32 107.9(10) . . ?
C29 C28 Fe2 70.5(6) . . ?
C32 C28 Fe2 68.1(6) . . ?
C28 C29 C30 107.5(10) . . ?
C28 C29 Fe2 69.9(6) . . ?
C30 C29 Fe2 68.3(6) . . ?
C31 C30 C29 108.4(10) . . ?
C31 C30 Fe2 69.0(6) . . ?
C29 C30 Fe2 71.1(6) . . ?
C32 C31 C30 107.9(10) . . ?
C32 C31 Fe2 70.0(5) . . ?
C30 C31 Fe2 70.4(6) . . ?
C31 C32 C28 108.3(10) . . ?
C31 C32 Fe2 69.4(6) . . ?
C28 C32 Fe2 71.2(6) . . ?
N33 C33 C34 122.4(10) . . ?
C35 C34 C33 119.1(11) . . ?
C34 C35 C36 120.1(11) . . ?
C35 C36 C37 118.6(10) . . ?
N33 C37 C36 121.3(8) . . ?
N33 C37 C38 115.4(8) . . ?
C36 C37 C38 123.4(9) . . ?
N42 C38 C39 121.8(8) . . ?
N42 C38 C37 114.2(8) . . ?
C39 C38 C37 124.0(9) . . ?
C40 C39 C38 118.8(10) . . ?
C39 C40 C41 119.6(10) . . ?
C42 C41 C40 119.1(9) . . ?
N42 C42 C41 121.7(9) . . ?
C2' Fe1' C10' 164.3(5) . . ?
C2' Fe1' C7' 108.4(4) . . ?
C10' Fe1' C7' 67.1(5) . . ?
C2' Fe1' C5' 68.8(4) . . ?
C10' Fe1' C5' 107.6(5) . . ?
C7' Fe1' C5' 151.4(5) . . ?
C2' Fe1' C8' 120.3(4) . . ?
C10' Fe1' C8' 66.8(5) . . ?
C7' Fe1' C8' 40.6(4) . . ?
C5' Fe1' C8' 165.5(5) . . ?
C2' Fe1' C4' 68.3(4) . . ?
C10' Fe1' C4' 119.6(5) . . ?
C7' Fe1' C4' 166.9(5) . . ?
C5' Fe1' C4' 40.6(5) . . ?
C8' Fe1' C4' 129.2(5) . . ?
C2' Fe1' C6' 41.6(4) . . ?
C10' Fe1' C6' 125.8(5) . . ?
C7' Fe1' C6' 117.9(5) . . ?
C5' Fe1' C6' 40.8(4) . . ?
C8' Fe1' C6' 153.5(5) . . ?
C4' Fe1' C6' 68.6(5) . . ?
C2' Fe1' C9' 154.1(5) . . ?
C10' Fe1' C9' 40.0(5) . . ?
C7' Fe1' C9' 67.7(5) . . ?
C5' Fe1' C9' 127.4(5) . . ?
C8' Fe1' C9' 39.8(4) . . ?
C4' Fe1' C9' 109.4(5) . . ?
C6' Fe1' C9' 163.7(5) . . ?
C2' Fe1' C3' 41.0(4) . . ?
C10' Fe1' C3' 153.4(5) . . ?
C7' Fe1' C3' 128.9(4) . . ?
C5' Fe1' C3' 68.8(5) . . ?
C8' Fe1' C3' 109.9(4) . . ?
C4' Fe1' C3' 40.4(4) . . ?
C6' Fe1' C3' 69.6(4) . . ?
C9' Fe1' C3' 120.1(5) . . ?
C2' Fe1' C11' 126.6(5) . . ?
C10' Fe1' C11' 40.3(4) . . ?
C7' Fe1' C11' 39.7(4) . . ?
C5' Fe1' C11' 117.7(5) . . ?
C8' Fe1' C11' 67.4(4) . . ?
C4' Fe1' C11' 152.4(5) . . ?
C6' Fe1' C11' 106.1(5) . . ?
C9' Fe1' C11' 67.8(5) . . ?
C3' Fe1' C11' 165.3(5) . . ?
C30' Fe2' C28' 67.1(6) . . ?
C30' Fe2' C23' 179.2(6) . . ?
C28' Fe2' C23' 112.2(5) . . ?
C30' Fe2' C32' 66.3(5) . . ?
C28' Fe2' C32' 39.4(6) . . ?
C23' Fe2' C32' 113.5(4) . . ?
C30' Fe2' C31' 38.6(5) . . ?
C28' Fe2' C31' 65.8(6) . . ?
C23' Fe2' C31' 141.7(6) . . ?
C32' Fe2' C31' 39.3(6) . . ?
C30' Fe2' C26' 112.6(6) . . ?
C28' Fe2' C26' 178.4(7) . . ?
C23' Fe2' C26' 68.1(4) . . ?
C32' Fe2' C26' 139.0(7) . . ?
C31' Fe2' C26' 113.0(6) . . ?
C30' Fe2' C27' 139.9(6) . . ?
C28' Fe2' C27' 138.3(6) . . ?
C23' Fe2' C27' 40.9(4) . . ?
C32' Fe2' C27' 111.7(5) . . ?
C31' Fe2' C27' 113.3(5) . . ?
C26' Fe2' C27' 41.0(4) . . ?
C30' Fe2' C29' 39.4(6) . . ?
C28' Fe2' C29' 41.5(6) . . ?
C23' Fe2' C29' 139.8(7) . . ?
C32' Fe2' C29' 67.5(6) . . ?
C31' Fe2' C29' 65.7(6) . . ?
C26' Fe2' C29' 139.3(7) . . ?
C27' Fe2' C29' 179.0(5) . . ?
C30' Fe2' C25' 111.9(6) . . ?
C28' Fe2' C25' 141.3(7) . . ?
C23' Fe2' C25' 68.3(4) . . ?
C32' Fe2' C25' 178.0(6) . . ?
C31' Fe2' C25' 138.8(7) . . ?
C26' Fe2' C25' 40.3(4) . . ?
C27' Fe2' C25' 68.9(4) . . ?
C29' Fe2' C25' 111.8(6) . . ?
C30' Fe2' C24' 138.4(6) . . ?
C28' Fe2' C24' 113.6(6) . . ?
C23' Fe2' C24' 41.3(4) . . ?
C32' Fe2' C24' 142.0(6) . . ?
C31' Fe2' C24' 177.0(6) . . ?
C26' Fe2' C24' 67.7(4) . . ?
C27' Fe2' C24' 69.2(4) . . ?
C29' Fe2' C24' 111.8(5) . . ?
C25' Fe2' C24' 39.9(4) . . ?
O3' Cu1' O1' 87.3(3) . . ?
O3' Cu1' N21' 168.9(3) . . ?
O1' Cu1' N21' 96.1(3) . . ?
O3' Cu1' N12' 93.8(3) . . ?
O1' Cu1' N12' 167.8(3) . . ?
N21' Cu1' N12' 80.7(3) . . ?
O3' Cu1' O1M' 91.5(3) . . ?
O1' Cu1' O1M' 94.9(3) . . ?
N21' Cu1' O1M' 98.8(3) . . ?
N12' Cu1' O1M' 97.2(3) . . ?
O4' Cu2' O2' 94.2(3) . . ?
O4' Cu2' N42' 170.3(3) . . ?
O2' Cu2' N42' 92.9(3) . . ?
O4' Cu2' N33' 91.6(3) . . ?
O2' Cu2' N33' 172.3(3) . . ?
N42' Cu2' N33' 80.8(4) . . ?
O4' Cu2' O2M' 93.5(3) . . ?
O2' Cu2' O2M' 89.1(3) . . ?
N42' Cu2' O2M' 93.3(4) . . ?
N33' Cu2' O2M' 95.7(3) . . ?
C1' O1' Cu1' 120.1(6) . . ?
C1' O2' Cu2' 133.6(6) . . ?
C22' O3' Cu1' 123.8(6) . . ?
C22' O4' Cu2' 133.6(6) . . ?
C12' N12' C16' 120.4(10) . . ?
C12' N12' Cu1' 124.4(8) . . ?
C16' N12' Cu1' 115.0(6) . . ?
C21' N21' C17' 117.8(9) . . ?
C21' N21' Cu1' 127.2(7) . . ?
C17' N21' Cu1' 114.9(6) . . ?
C33' N33' C37' 117.4(10) . . ?
C33' N33' Cu2' 127.9(8) . . ?
C37' N33' Cu2' 114.7(7) . . ?
C38' N42' C42' 119.1(9) . . ?
C38' N42' Cu2' 116.4(7) . . ?
C42' N42' Cu2' 124.5(8) . . ?
O1' C1' O2' 125.3(9) . . ?
O1' C1' C2' 117.4(10) . . ?
O2' C1' C2' 117.3(9) . . ?
C3' C2' C6' 109.3(9) . . ?
C3' C2' C1' 125.1(9) . . ?
C6' C2' C1' 125.6(10) . . ?
C3' C2' Fe1' 71.0(6) . . ?
C6' C2' Fe1' 70.3(5) . . ?
C1' C2' Fe1' 125.3(6) . . ?
C4' C3' C2' 106.4(10) . . ?
C4' C3' Fe1' 69.3(6) . . ?
C2' C3' Fe1' 68.0(5) . . ?
C3' C4' C5' 109.4(10) . . ?
C3' C4' Fe1' 70.3(6) . . ?
C5' C4' Fe1' 69.5(6) . . ?
C4' C5' C6' 108.6(10) . . ?
C4' C5' Fe1' 69.9(6) . . ?
C6' C5' Fe1' 69.9(5) . . ?
C5' C6' C2' 106.3(10) . . ?
C5' C6' Fe1' 69.4(6) . . ?
C2' C6' Fe1' 68.1(5) . . ?
C11' C7' C8' 108.5(10) . . ?
C11' C7' Fe1' 71.3(6) . . ?
C8' C7' Fe1' 70.0(6) . . ?
C9' C8' C7' 108.4(10) . . ?
C9' C8' Fe1' 70.5(6) . . ?
C7' C8' Fe1' 69.4(6) . . ?
C8' C9' C10' 106.8(11) . . ?
C8' C9' Fe1' 69.6(6) . . ?
C10' C9' Fe1' 69.0(6) . . ?
C9' C10' C11' 109.8(11) . . ?
C9' C10' Fe1' 71.0(7) . . ?
C11' C10' Fe1' 71.1(6) . . ?
C7' C11' C10' 106.5(11) . . ?
C7' C11' Fe1' 69.1(6) . . ?
C10' C11' Fe1' 68.6(6) . . ?
N12' C12' C13' 122.9(13) . . ?
C12' C13' C14' 118.5(12) . . ?
C13' C14' C15' 120.1(12) . . ?
C14' C15' C16' 117.4(12) . . ?
N12' C16' C15' 120.7(10) . . ?
N12' C16' C17' 114.6(9) . . ?
C15' C16' C17' 124.6(11) . . ?
N21' C17' C18' 120.9(9) . . ?
N21' C17' C16' 114.2(9) . . ?
C18' C17' C16' 124.9(10) . . ?
C19' C18' C17' 120.9(12) . . ?
C18' C19' C20' 117.6(13) . . ?
C21' C20' C19' 121.3(12) . . ?
N21' C21' C20' 121.5(11) . . ?
O4' C22' O3' 126.7(9) . . ?
O4' C22' C23' 116.3(9) . . ?
O3' C22' C23' 117.0(9) . . ?
C27' C23' C24' 108.8(9) . . ?
C27' C23' C22' 127.0(9) . . ?
C24' C23' C22' 124.2(9) . . ?
C27' C23' Fe2' 70.0(5) . . ?
C24' C23' Fe2' 70.3(5) . . ?
C22' C23' Fe2' 126.6(6) . . ?
C25' C24' C23' 107.3(10) . . ?
C25' C24' Fe2' 69.6(6) . . ?
C23' C24' Fe2' 68.4(5) . . ?
C24' C25' C26' 108.8(10) . . ?
C24' C25' Fe2' 70.4(6) . . ?
C26' C25' Fe2' 69.9(7) . . ?
C25' C26' C27' 109.1(10) . . ?
C25' C26' Fe2' 69.8(7) . . ?
C27' C26' Fe2' 69.4(6) . . ?
C23' C27' C26' 106.1(9) . . ?
C23' C27' Fe2' 69.1(6) . . ?
C26' C27' Fe2' 69.7(6) . . ?
C32' C28' C29' 107.3(15) . . ?
C32' C28' Fe2' 70.3(9) . . ?
C29' C28' Fe2' 69.8(9) . . ?
C30' C29' C28' 105.5(13) . . ?
C30' C29' Fe2' 69.4(8) . . ?
C28' C29' Fe2' 68.7(7) . . ?
C31' C30' C29' 109.4(15) . . ?
C31' C30' Fe2' 71.2(7) . . ?
C29' C30' Fe2' 71.2(8) . . ?
C30' C31' C32' 110.0(14) . . ?
C30' C31' Fe2' 70.2(8) . . ?
C32' C31' Fe2' 70.1(8) . . ?
C31' C32' C28' 107.7(14) . . ?
C31' C32' Fe2' 70.6(8) . . ?
C28' C32' Fe2' 70.3(9) . . ?
N33' C33' C34' 123.4(12) . . ?
C33' C34' C35' 120.0(12) . . ?
C34' C35' C36' 117.8(12) . . ?
C35' C36' C37' 120.1(13) . . ?
N33' C37' C36' 121.2(11) . . ?
N33' C37' C38' 114.9(10) . . ?
C36' C37' C38' 123.8(11) . . ?
N42' C38' C39' 122.5(10) . . ?
N42' C38' C37' 113.0(9) . . ?
C39' C38' C37' 124.4(11) . . ?
C40' C39' C38' 118.6(11) . . ?
C39' C40' C41' 121.2(11) . . ?
C40' C41' C42' 117.1(11) . . ?
N42' C42' C41' 121.3(11) . . ?
O13 Cl1 O14 110.1(6) . . ?
O13 Cl1 O12 112.0(6) . . ?
O14 Cl1 O12 112.2(6) . . ?
O13 Cl1 O11 106.6(7) . . ?
O14 Cl1 O11 107.9(6) . . ?
O12 Cl1 O11 107.8(5) . . ?
Cl1 O14 Cu1 132.0(6) . . ?
O24 Cl2 O21 115.2(11) . . ?
O24 Cl2 O22 107.1(10) . . ?
O21 Cl2 O22 107.0(10) . . ?
O24 Cl2 O23 111.8(9) . . ?
O21 Cl2 O23 108.5(7) . . ?
O22 Cl2 O23 106.8(8) . . ?
O33 Cl3 O32 107.1(10) . . ?
O33 Cl3 O34 109.5(13) . . ?
O32 Cl3 O34 96.8(13) . . ?
O33 Cl3 O31 117.3(9) . . ?
O32 Cl3 O31 116.3(11) . . ?
O34 Cl3 O31 107.9(11) . . ?
O41 Cl4 O42 114.8(9) . . ?
O41 Cl4 O43 116.7(12) . . ?
O42 Cl4 O43 112.9(10) . . ?
O41 Cl4 O44 107.5(12) . . ?
O42 Cl4 O44 105.7(12) . . ?
O43 Cl4 O44 96.7(14) . . ?
C2M O2M Cu2 123.7(9) . . ?
C1M' O1M' Cu1' 131.0(10) . . ?
C2M' O2M' Cu2' 123.5(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 1.988(12) . ?
Fe1 C10 2.001(11) . ?
Fe1 C2 1.999(9) . ?
Fe1 C7 2.013(10) . ?
Fe1 C8 2.028(11) . ?
Fe1 C3 2.027(10) . ?
Fe1 C4 2.035(9) . ?
Fe1 C9 2.040(11) . ?
Fe1 C6 2.048(10) . ?
Fe1 C5 2.053(9) . ?
Fe2 C31 2.022(9) . ?
Fe2 C25 2.025(11) . ?
Fe2 C32 2.029(10) . ?
Fe2 C23 2.026(9) . ?
Fe2 C27 2.035(10) . ?
Fe2 C24 2.038(9) . ?
Fe2 C30 2.041(9) . ?
Fe2 C26 2.052(10) . ?
Fe2 C28 2.072(10) . ?
Fe2 C29 2.079(11) . ?
Cu1 O1 1.914(6) . ?
Cu1 O3 1.941(6) . ?
Cu1 N21 2.002(7) . ?
Cu1 N12 2.003(7) . ?
Cu1 O14 2.408(9) . ?
Cu2 O4 1.928(7) . ?
Cu2 O2 1.951(6) . ?
Cu2 N42 1.986(7) . ?
Cu2 N33 2.016(7) . ?
Cu2 O2M 2.219(8) . ?
O1 C1 1.252(12) . ?
O2 C1 1.271(12) . ?
O3 C22 1.231(11) . ?
O4 C22 1.262(11) . ?
N12 C12 1.314(12) . ?
N12 C16 1.343(12) . ?
N21 C21 1.339(11) . ?
N21 C17 1.344(11) . ?
N33 C33 1.342(11) . ?
N33 C37 1.347(11) . ?
N42 C42 1.334(11) . ?
N42 C38 1.346(11) . ?
C1 C2 1.473(13) . ?
C2 C3 1.409(13) . ?
C2 C6 1.474(15) . ?
C3 C4 1.390(13) . ?
C4 C5 1.386(14) . ?
C5 C6 1.421(13) . ?
C7 C8 1.37(2) . ?
C7 C11 1.40(2) . ?
C8 C9 1.39(2) . ?
C9 C10 1.40(2) . ?
C10 C11 1.39(2) . ?
C12 C13 1.357(14) . ?
C13 C14 1.38(2) . ?
C14 C15 1.393(15) . ?
C15 C16 1.355(12) . ?
C16 C17 1.474(12) . ?
C17 C18 1.397(13) . ?
C18 C19 1.341(14) . ?
C19 C20 1.366(15) . ?
C20 C21 1.393(14) . ?
C22 C23 1.484(12) . ?
C23 C24 1.413(13) . ?
C23 C27 1.432(13) . ?
C24 C25 1.376(13) . ?
C25 C26 1.412(15) . ?
C26 C27 1.427(13) . ?
C28 C29 1.407(14) . ?
C28 C32 1.426(15) . ?
C29 C30 1.430(14) . ?
C30 C31 1.407(14) . ?
C31 C32 1.405(14) . ?
C33 C34 1.377(14) . ?
C34 C35 1.36(2) . ?
C35 C36 1.373(14) . ?
C36 C37 1.400(13) . ?
C37 C38 1.461(12) . ?
C38 C39 1.375(12) . ?
C39 C40 1.361(13) . ?
C40 C41 1.380(14) . ?
C41 C42 1.367(13) . ?
Fe1' C2' 2.018(9) . ?
Fe1' C10' 2.030(10) . ?
Fe1' C7' 2.035(9) . ?
Fe1' C5' 2.040(10) . ?
Fe1' C8' 2.043(11) . ?
Fe1' C4' 2.044(11) . ?
Fe1' C6' 2.046(10) . ?
Fe1' C9' 2.055(11) . ?
Fe1' C3' 2.057(10) . ?
Fe1' C11' 2.063(11) . ?
Fe2' C30' 2.009(12) . ?
Fe2' C28' 2.016(14) . ?
Fe2' C23' 2.013(9) . ?
Fe2' C32' 2.015(13) . ?
Fe2' C31' 2.021(12) . ?
Fe2' C26' 2.030(12) . ?
Fe2' C27' 2.026(10) . ?
Fe2' C29' 2.031(12) . ?
Fe2' C25' 2.028(12) . ?
Fe2' C24' 2.039(10) . ?
Cu1' O3' 1.940(6) . ?
Cu1' O1' 1.949(6) . ?
Cu1' N21' 1.992(8) . ?
Cu1' N12' 2.008(8) . ?
Cu1' O1M' 2.174(9) . ?
Cu2' O4' 1.949(7) . ?
Cu2' O2' 1.950(7) . ?
Cu2' N42' 1.991(8) . ?
Cu2' N33' 2.000(8) . ?
Cu2' O2M' 2.194(8) . ?
O1' C1' 1.250(11) . ?
O2' C1' 1.268(11) . ?
O3' C22' 1.250(11) . ?
O4' C22' 1.247(11) . ?
N12' C12' 1.317(12) . ?
N12' C16' 1.333(12) . ?
N21' C21' 1.346(11) . ?
N21' C17' 1.357(12) . ?
N33' C33' 1.337(13) . ?
N33' C37' 1.350(13) . ?
N42' C38' 1.346(12) . ?
N42' C42' 1.346(12) . ?
C1' C2' 1.492(13) . ?
C2' C3' 1.429(14) . ?
C2' C6' 1.443(13) . ?
C3' C4' 1.418(13) . ?
C4' C5' 1.42(2) . ?
C5' C6' 1.423(14) . ?
C7' C11' 1.391(14) . ?
C7' C8' 1.414(15) . ?
C8' C9' 1.395(15) . ?
C9' C10' 1.40(2) . ?
C10' C11' 1.41(2) . ?
C12' C13' 1.35(2) . ?
C13' C14' 1.37(2) . ?
C14' C15' 1.39(2) . ?
C15' C16' 1.402(14) . ?
C16' C17' 1.476(13) . ?
C17' C18' 1.389(14) . ?
C18' C19' 1.35(2) . ?
C19' C20' 1.36(2) . ?
C20' C21' 1.37(2) . ?
C22' C23' 1.493(13) . ?
C23' C27' 1.412(13) . ?
C23' C24' 1.428(13) . ?
C24' C25' 1.389(14) . ?
C25' C26' 1.40(2) . ?
C26' C27' 1.419(14) . ?
C28' C32' 1.36(2) . ?
C28' C29' 1.43(2) . ?
C29' C30' 1.36(2) . ?
C30' C31' 1.33(2) . ?
C31' C32' 1.36(2) . ?
C33' C34' 1.36(2) . ?
C34' C35' 1.36(2) . ?
C35' C36' 1.38(2) . ?
C36' C37' 1.391(15) . ?
C37' C38' 1.492(14) . ?
C38' C39' 1.361(13) . ?
C39' C40' 1.35(2) . ?
C40' C41' 1.39(2) . ?
C41' C42' 1.40(2) . ?
Cl1 O13 1.379(9) . ?
Cl1 O14 1.385(8) . ?
Cl1 O12 1.419(8) . ?
Cl1 O11 1.471(9) . ?
Cl2 O24 1.308(12) . ?
Cl2 O21 1.376(12) . ?
Cl2 O22 1.376(12) . ?
Cl2 O23 1.435(9) . ?
Cl3 O33 1.268(12) . ?
Cl3 O32 1.316(12) . ?
Cl3 O34 1.32(2) . ?
Cl3 O31 1.340(12) . ?
Cl4 O41 1.289(12) . ?
Cl4 O42 1.328(11) . ?
Cl4 O43 1.33(2) . ?
Cl4 O44 1.39(2) . ?
O2M C2M 1.38(2) . ?
O1M' C1M' 1.41(2) . ?
O2M' C2M' 1.26(3) . ?
